Statistical birds eye view of the contents in an AiiDAdb

This is the first of two deliverable for the SiSc-Lab2020 project.

Authors = Miao Wang(a - e), Zhipeng Tan(f - i)

Supervisors: Jens Bröder, Dr. Daniel Wortmann, Johannes Wasmer, Prof. Dr. Stefan Blügel.

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This notebook/dashboard will visualize the contents from the database of profile aiida-test3

Database overview:

Information on nodes in the DB: 

last executed on Wed Jan 27 20:24:57 2021
Total number of nodes in the database: 98411 (retrieved in 2.200373888015747 s.)

User information:

Users:
- j.broeder@fz-juelich.de created 97678 nodes
- tests@aiida.mail created 733 nodes

Node types distribution:

Node types:
- data.structure.StructureData. created 33129 nodes
- process.calculation.calcjob.CalcJobNode. created 10887 nodes
- data.remote.RemoteData. created 10875 nodes
- data.folder.FolderData. created 10822 nodes
- data.dict.Dict. created 10631 nodes
- data.fleur.fleurinp.FleurinpData. created 9844 nodes
- process.calculation.calcfunction.CalcFunctionNode. created 3679 nodes
- process.workflow.workchain.WorkChainNode. created 3651 nodes
- data.bool.Bool. created 2321 nodes
- data.int.Int. created 1479 nodes
- data.float.Float. created 813 nodes
- data.array.ArrayData. created 238 nodes
- data.code.Code. created 37 nodes
- data.list.List. created 5 nodes

Database time evolution:

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Codes:

code@computer CalaJobcount
0 inpgen2@local_iff 6517
1 inpgen@local_iff 2696
2 fleur_serial_m4@iffslurm_oscar 873
3 inpgen_m4@iffslurm_oscar 603
4 fleur_serial@local_iff 112
5 inpgen_MaXR5_th1@iffslurm 10
6 fleur@localhost-test (Imported #3) 10
7 inpgen@localhost-test (Imported #3) 10
8 fleur@localhost-test (Imported #4) 7
9 inpgen@localhost-test (Imported #4) 7
10 fleur@localhost-test (Imported #10) 4
11 fleur@localhost-test (Imported #12) 4
12 fleur@localhost-test (Imported #11) 4
13 inpgen_MaXR5_AMD@iffslurm 4
14 inpgen@localhost-test (Imported #5) 2
15 fleur@localhost-test (Imported #5) 2
16 fleur@localhost-test (Imported #0) 2
17 fleur_serial@local_iff_old 2
18 fleur_MPI_MaXR5_th1@iffslurm 2
19 inpgen@local_iff_old 2
20 inpgen@localhost-test (Imported #10) 1
21 inpgen@localhost-test (Imported #0) 1
22 inpgen@localhost-test (Imported #1) 1
23 fleur@localhost-test 1
24 fleur@localhost-test (Imported #2) 1
25 fleur_MPI_MaXR5_AMD@iffslurm 1
26 inpgen@localhost-test (Imported #12) 1
27 inpgen@localhost-test (Imported #9) 1
28 inpgen@localhost-test (Imported #11) 1
29 inpgen@localhost-test (Imported #6) 1
30 inpgen@localhost-test (Imported #7) 1
31 fleur@localhost-test (Imported #8) 1
32 inpgen@localhost-test (Imported #8) 1
33 fleur@localhost-test (Imported #9) 1
34 fleur@localhost-test (Imported #6) 0
35 fleur@localhost-test (Imported #7) 0
36 fleur@localhost-test (Imported #1) 0

Groups:

User Group_Name Node type_string
0 j.broeder@fz-juelich.de 20200520-130520 44 core.import
1 j.broeder@fz-juelich.de 20200520-130929 21 core.import
2 j.broeder@fz-juelich.de 20200520-130940 20 core.import
3 j.broeder@fz-juelich.de 20200520-131009 19 core.import
4 j.broeder@fz-juelich.de 20200520-131155 193 core.import
5 j.broeder@fz-juelich.de 20200520-131156 149 core.import
6 j.broeder@fz-juelich.de 20200520-131156_1 52 core.import
7 j.broeder@fz-juelich.de 20200520-131156_2 21 core.import
8 j.broeder@fz-juelich.de 20200520-131157 21 core.import
9 j.broeder@fz-juelich.de 20200520-131157_1 26 core.import
10 j.broeder@fz-juelich.de 20200520-131157_2 26 core.import
11 j.broeder@fz-juelich.de 20200520-131157_3 47 core.import
12 j.broeder@fz-juelich.de 20200520-131157_4 47 core.import
13 j.broeder@fz-juelich.de 20200520-131157_5 2 core.import
14 j.broeder@fz-juelich.de Element_structures_from_ICSD 1271 core
15 j.broeder@fz-juelich.de Binary_structures_from_ICSD 30448 core
16 j.broeder@fz-juelich.de 20200617-123459 31719 core.import
17 j.broeder@fz-juelich.de 20200925-132400 47 core.import
18 j.broeder@fz-juelich.de delta_structures_gustav 71 core
19 j.broeder@fz-juelich.de delta_parameters_gutstav_soc 71 core
20 j.broeder@fz-juelich.de 20201204-094451 142 core.import
21 j.broeder@fz-juelich.de 20201204-103340 142 core.import
22 j.broeder@fz-juelich.de Full Database 81470 core
Group names:                                        sizes:
Element_structures_from_ICSD                      | 1271
Binary_structures_from_ICSD                       |30448
delta_structures_gustav                           |   71
delta_parameters_gutstav_soc                      |   71
Full Database                                     |81470

Structure Analysis:

Counting 1.number of atoms and 2.number of nodes containing this atom number...
This process will take some time...
0
BokehUserWarning: ColumnDataSource's columns must be of the same length. Current lengths: ('color', 256), ('counts', 305), ('elements', 305), ('formulas', 305)
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Counting the number of all elements...
This process will take some time...
0
Si Pt Fe Ga Ti B Tc Cf S K ... Os Np Ar Xe Kr Ra Es Pm He Rn
0 2 0 0 0 0 0 0 0 0 0 ... 0 0 0 0 0 0 0 0 0 0
1 0 4 0 0 0 0 0 0 0 0 ... 0 0 0 0 0 0 0 0 0 0
2 0 4 0 0 0 0 0 0 0 0 ... 0 0 0 0 0 0 0 0 0 0
3 0 4 0 0 0 0 0 0 0 0 ... 0 0 0 0 0 0 0 0 0 0
4 0 4 0 0 0 0 0 0 0 0 ... 0 0 0 0 0 0 0 0 0 0
... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
33124 0 0 0 0 0 0 0 0 0 0 ... 0 0 0 0 0 0 0 0 0 0
33125 0 0 0 0 0 0 0 0 0 0 ... 0 0 0 0 0 0 0 0 0 0
33126 0 0 0 0 0 0 0 0 0 0 ... 0 0 0 0 0 0 0 0 0 0
33127 0 0 0 0 0 0 0 0 0 0 ... 0 0 0 0 0 0 0 0 0 0
33128 0 0 0 0 0 0 0 0 0 0 ... 0 0 0 0 0 0 0 0 0 0

33129 rows × 97 columns

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Processes:

0
Node_Pk Process_State Exit_Message node_type
0 55 ProcessState.FINISHED None process.calculation.calcjob.CalcJobNode.
1 57 ProcessState.FINISHED None process.calculation.calcjob.CalcJobNode.
2 62 ProcessState.FINISHED None process.calculation.calcjob.CalcJobNode.
3 67 ProcessState.FINISHED None process.calculation.calcjob.CalcJobNode.
4 14 ProcessState.FINISHED None process.calculation.calcjob.CalcJobNode.
Node_Pk Process_State Exit_Message node_type
0 56 ProcessState.FINISHED None process.workflow.workchain.WorkChainNode.
1 60 ProcessState.FINISHED None process.workflow.workchain.WorkChainNode.
2 63 ProcessState.FINISHED None process.workflow.workchain.WorkChainNode.
3 64 ProcessState.FINISHED Force theorem calculation failed. process.workflow.workchain.WorkChainNode.
4 65 ProcessState.EXCEPTED None process.workflow.workchain.WorkChainNode.
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Data provenance health indicators:

Begin looking for incoming and outgoing nodes of each node...
The preprocessing is slow because we will dig the incoming and outgoing nodes of each node, please wait for a moment...
Approximate running time for smaller dataset with 5000+ Nodes is about 2 min...
The preprocessing took 1171.036108493805 seconds
0
Node_Type PK FirstInput FirstOutput
0 data.fleur.fleurinp.FleurinpData. 35 [f1a4faa4-0167-42e1-884a-7a0b6509e631, {'name'... [b7a2515b-8e97-4eaf-9e72-043b4df60f65, {'name'...
1 data.dict.Dict. 36 None [b7a2515b-8e97-4eaf-9e72-043b4df60f65, {'name'...
2 data.fleur.fleurinp.FleurinpData. 37 [b7a2515b-8e97-4eaf-9e72-043b4df60f65, {'name'... [2267bb3c-48d3-4698-8e67-e16dd4de849e, {'name'...
3 data.code.Code. 1 None [58a7abc5-dd60-4d0b-89fd-989e324d4664, {'name'...
4 data.fleur.fleurinp.FleurinpData. 169 [7eaadf31-43aa-4ee7-b2fe-1767a703af46, {'name'... [9f7d8059-a372-424f-9aad-9feef32f26e2, {'name'...
... ... ... ... ...
98406 data.dict.Dict. 97241 None [630e9f76-1059-4e20-abc6-409645f36974, {'name'...
98407 data.dict.Dict. 97243 [3171a436-5b6b-42c9-a4dc-aab0777ed4b2, {'name'... None
98408 process.calculation.calcfunction.CalcFunctionN... 97242 [56839a08-21e5-4da3-bc17-39c87a430f9f, {'name'... [8688598e-299e-4449-a8b7-72ce26d6f307, {'name'...
98409 process.workflow.workchain.WorkChainNode. 97182 [19b33c5e-2ae7-4b19-b5a6-f64f9303c4c4, {'name'... [cab884c2-47d0-41dc-8076-ad292f551665, {'name'...
98410 process.workflow.workchain.WorkChainNode. 97181 [a8e1832e-af4f-438c-9323-4a77aacef3fd, {'name'... [c7800563-54bf-4261-8493-d213df3959a0, {'name'...

98411 rows × 4 columns

{'data.dict.Dict.': 7609, 'data.code.Code.': 37, 'data.structure.StructureData.': 32355, 'data.int.Int.': 1479, 'data.bool.Bool.': 2321, 'data.fleur.fleurinp.FleurinpData.': 193, 'data.list.List.': 5, 'data.float.Float.': 434} {'data.folder.FolderData.': 10156, 'data.remote.RemoteData.': 10545, 'data.dict.Dict.': 1557, 'data.fleur.fleurinp.FleurinpData.': 8094, 'data.structure.StructureData.': 27313, 'data.float.Float.': 339, 'data.array.ArrayData.': 238, 'process.calculation.calcjob.CalcJobNode.': 12, 'process.calculation.calcfunction.CalcFunctionNode.': 3, 'process.workflow.workchain.WorkChainNode.': 5} {'data.structure.StructureData.': 26793, 'data.dict.Dict.': 72}